N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C21H17N3O4S2 — CID 4990452

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 4990452) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 4990452
• Molecular Formula: C21H17N3O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.07
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc2oc(SCc3nc(C(=O)NCc4ccc5c(c4)OCO5)cs3)nc12
• InChI: InChI=1S/C21H17N3O4S2/c1-12-3-2-4-16-19(12)24-21(28-16)30-10-18-23-14(9-29-18)20(25)22-8-13-5-6-15-17(7-13)27-11-26-15/h2-7,9H,8,10-11H2,1H3,(H,22,25)
• InChIKey: OWZKHYDQHVKMSH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 4990452) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1cccc2oc(SCc3nc(C(=O)NCc4ccc5c(c4)OCO5)cs3)nc12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OWZKHYDQHVKMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-12-3-2-4-16-19(12)24-21(28-16)30-10-18-23-14(9-29-18)20(25)22-8-13-5-6-15-17(7-13)27-11-26-15/h2-7,9H,8,10-11H2,1H3,(H,22,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4990452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).